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	hartrees
Energy at 0K	-192.785651
Energy at 298.15K	-192.790410
Nuclear repulsion energy	138.939546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3632	3285	65.04
2	A	3329	3011	32.90
3	A	3323	3005	2.89
4	A	3254	2943	27.47
5	A	3177	2873	42.53
6	A	2379	2152	8.11
7	A	1861	1683	8.02
8	A	1622	1467	11.91
9	A	1551	1403	2.75
10	A	1444	1306	3.36
11	A	1429	1292	1.16
12	A	1217	1100	0.44
13	A	1090	985	8.54
14	A	974	881	4.07
15	A	795	719	45.56
16	A	585	529	6.60
17	A	420	380	3.16
18	A	188	170	1.73
19	A	3223	2915	36.87
20	A	1613	1458	7.83
21	A	1180	1067	3.42
22	A	1089	985	46.39
23	A	898	812	0.01
24	A	751	679	53.70
25	A	497	450	2.29
26	A	205	185	0.02
27	A	184	167	3.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.329	-0.416	0.000
H2	-2.751	-0.904	0.873
H3	-2.751	-0.904	-0.873
H4	-2.651	0.619	0.000
C5	-0.834	-0.532	0.000
H6	-0.427	-1.530	0.000
C7	0.000	0.495	0.000
H8	-0.376	1.504	0.000
C9	1.431	0.356	0.000
C10	2.614	0.268	0.000
H11	3.666	0.185	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0861	1.0861	1.0834	1.4989	2.2038	2.5003	2.7381	3.8379	4.9897	6.0247
H2	1.0861		1.7465	1.7580	2.1391	2.5603	3.2075	3.4931	4.4542	5.5607	6.5672
H3	1.0861	1.7465		1.7580	2.1391	2.5603	3.2075	3.4931	4.4542	5.5607	6.5672
H4	1.0834	1.7580	1.7580		2.1504	3.0921	2.6541	2.4413	4.0906	5.2767	6.3319
C5	1.4989	2.1391	2.1391	2.1504		1.0778	1.3227	2.0865	2.4329	3.5398	4.5570
H6	2.2038	2.5603	2.5603	3.0921	1.0778		2.0689	3.0339	2.6471	3.5328	4.4379
C7	2.5003	3.2075	3.2075	2.6541	1.3227	2.0689		1.0769	1.4377	2.6237	3.6789
H8	2.7381	3.4931	3.4931	2.4413	2.0865	3.0339	1.0769		2.1409	3.2352	4.2516
C9	3.8379	4.4542	4.4542	4.0906	2.4329	2.6471	1.4377	2.1409		1.1862	2.2415
C10	4.9897	5.5607	5.5607	5.2767	3.5398	3.5328	2.6237	3.2352	1.1862		1.0553
H11	6.0247	6.5672	6.5672	6.3319	4.5570	4.4379	3.6789	4.2516	2.2415	1.0553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.635	C1	C5	C7	124.667
H2	C1	H3	107.036	H2	C1	H4	108.265
H2	C1	C5	110.675	H3	C1	H4	108.265
H3	C1	C5	110.675	H4	C1	C5	111.759
C5	C7	H8	120.456	C5	C7	C9	123.561
H6	C5	C7	118.698	C7	C9	C10	178.684
H8	C7	C9	115.984	C9	C10	H11	179.726

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (E)-)

using model chemistry: HF/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	CHELPG	ESP
1	C	-0.642	-0.031	-0.300
2	H	0.224	0.030	0.102
3	H	0.224	0.030	0.102
4	H	0.219	0.027	0.095
5	C	-0.141	-0.048	0.019
6	H	0.224	0.109	0.131
7	C	-0.379	-0.238	-0.308
8	H	0.233	0.164	0.220
9	C	0.016	0.153	0.121
10	C	-0.258	-0.511	-0.523
11	H	0.279	0.315	0.341

	x	y	z	Total
	-1.029	-0.346	0.000	1.085
CHELPG
AIM
ESP	-1.023	-0.320	0.000	1.072

	x	y	z
x	12.628	1.585	0.000
y	1.585	6.410	0.000
z	0.000	0.000	4.259

<r²>	157.870
(<r²>)^1/2	12.565

All results from a given calculation for C5H6 (3-Penten-1-yne, (E)-)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (E)-)